Deterministic and stochastic methods applied to the study of microporous materials

Abstract

Novel materials have been intensively studied via computational methods in the last twenty years. The molecular
dynamics technique (a determinist method) and the Monte Carlo technique (a stochastic method), have been two very important
tools to achieve several physical-chemistry processes on microporous materials with nanometric dimensions. The molecular
dynamics has made possible to investigate adsorption and diffusion of molecular species inside the porous and, the determination
of diffusivities and characteristic diffusion’s regimes. On the other hand, the Monte Carlo methods have been made possible
the estimation of these properties through ramdom sampling and selection. Overall, the application of both methods leads to
the calculation of different physical-chemistry parameters (e.g. the adsorption energy, diffusion coefficients and permeabilties)
and, via the molecular dynamics method, to obtain evidences about the unit cell symmetry. In this paper, it is presented a state
of the art about the mentioned methods. The authors have stressed on the physical and computational basis of these methods
and the applications of them in the determination of the structural properties of materials, particularly, in microporous materials
of zeolite type. Finally, we present a review of the simulation’s results obtained in this field by the authors. These results show
the potentiality of the computational methods to understand physical chemical processes in microporous materials